(1R,5S,8R,11S,14S,17S,20S,26R,29S,32S,35S,38S,41S,44R,46R)-8,14,32,38-tetrakis(3-aminopropyl)-26-benzyl-46-hydroxy-11,29,41-tris(2-methylpropyl)-5,17,35-tri(propan-2-yl)-45-oxa-3,6,9,12,15,18,24,27,30,33,36,39,42-tridecazatricyclo[42.1.1.020,24]hexatetracontane-4,7,10,13,16,19,25,28,31,34,37,40,43-tridecone;2,2,2-trifluoroacetic acid

C74H124F3N17O17 — CID 71538253

About (1R,5S,8R,11S,14S,17S,20S,26R,29S,32S,35S,38S,41S,44R,46R)-8,14,32,38-tetrakis(3-aminopropyl)-26-benzyl-46-hydroxy-11,29,41-tris(2-methylpropyl)-5,17,35-tri(propan-2-yl)-45-oxa-3,6,9,12,15,18,24,27,30,33,36,39,42-tridecazatricyclo[42.1.1.020,24]hexatetracontane-4,7,10,13,16,19,25,28,31,34,37,40,43-tridecone;2,2,2-trifluoroacetic acid

(1R,5S,8R,11S,14S,17S,20S,26R,29S,32S,35S,38S,41S,44R,46R)-8,14,32,38-tetrakis(3-aminopropyl)-26-benzyl-46-hydroxy-11,29,41-tris(2-methylpropyl)-5,17,35-tri(propan-2-yl)-45-oxa-3,6,9,12,15,18,24,27,30,33,36,39,42-tridecazatricyclo[42.1.1.020,24]hexatetracontane-4,7,10,13,16,19,25,28,31,34,37,40,43-tridecone;2,2,2-trifluoroacetic acid (PubChem CID 71538253) has the molecular formula C74H124F3N17O17 and a molecular weight of 1580.90 g/mol. Its IUPAC name is (1R,5S,8R,11S,14S,17S,20S,26R,29S,32S,35S,38S,41S,44R,46R)-8,14,32,38-tetrakis(3-aminopropyl)-26-benzyl-46-hydroxy-11,29,41-tris(2-methylpropyl)-5,17,35-tri(propan-2-yl)-45-oxa-3,6,9,12,15,18,24,27,30,33,36,39,42-tridecazatricyclo[42.1.1.020,24]hexatetracontane-4,7,10,13,16,19,25,28,31,34,37,40,43-tridecone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (1R,5S,8R,11S,14S,17S,20S,26R,29S,32S,35S,38S,41S,44R,46R)-8,14,32,38-tetrakis(3-aminopropyl)-26-benzyl-46-hydroxy-11,29,41-tris(2-methylpropyl)-5,17,35-tri(propan-2-yl)-45-oxa-3,6,9,12,15,18,24,27,30,33,36,39,42-tridecazatricyclo[42.1.1.020,24]hexatetracontane-4,7,10,13,16,19,25,28,31,34,37,40,43-tridecone;2,2,2-trifluoroacetic acid
• PubChem CID: 71538253
• Molecular Formula: C74H124F3N17O17
• Molecular Weight: 1580.90 g/mol
• Exact Mass: 1579.93
• IUPAC Name: (1R,5S,8R,11S,14S,17S,20S,26R,29S,32S,35S,38S,41S,44R,46R)-8,14,32,38-tetrakis(3-aminopropyl)-26-benzyl-46-hydroxy-11,29,41-tris(2-methylpropyl)-5,17,35-tri(propan-2-yl)-45-oxa-3,6,9,12,15,18,24,27,30,33,36,39,42-tridecazatricyclo[42.1.1.020,24]hexatetracontane-4,7,10,13,16,19,25,28,31,34,37,40,43-tridecone;2,2,2-trifluoroacetic acid
• SMILES: CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2O[C@H](CNC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCCN)NC1=O)[C@H]2O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C72H123N17O15.C2HF3O2/c1-38(2)33-49-64(95)78-47(25-18-30-75)62(93)86-55(41(7)8)68(99)77-37-54-58(90)59(104-54)71(102)84-51(35-40(5)6)65(96)79-48(26-19-31-76)63(94)87-56(42(9)10)69(100)80-45(23-16-28-73)61(92)83-50(34-39(3)4)66(97)85-52(36-44-21-14-13-15-22-44)72(103)89-32-20-27-53(89)67(98)88-57(43(11)12)70(101)81-46(24-17-29-74)60(91)82-49;3-2(4,5)1(6)7/h13-15,21-22,38-43,45-59,90H,16-20,23-37,73-76H2,1-12H3,(H,77,99)(H,78,95)(H,79,96)(H,80,100)(H,81,101)(H,82,91)(H,83,92)(H,84,102)(H,85,97)(H,86,93)(H,87,94)(H,88,98);(H,6,7)/t45-,46-,47+,48-,49-,50-,51-,52+,53-,54+,55-,56-,57-,58+,59+;/m0./s1
• InChIKey: RLJADSCRJOVTKC-XIEJARNISA-N
• XLogP: -1.49
• TPSA: 540.35 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 20
• Rotatable Bonds: 23
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1580.90
LogP ≤ 5	-1.49
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'crown_ether', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,5S,8R,11S,14S,17S,20S,26R,29S,32S,35S,38S,41S,44R,46R)-8,14,32,38-tetrakis(3-aminopropyl)-26-benzyl-46-hydroxy-11,29,41-tris(2-methylpropyl)-5,17,35-tri(propan-2-yl)-45-oxa-3,6,9,12,15,18,24,27,30,33,36,39,42-tridecazatricyclo[42.1.1.020,24]hexatetracontane-4,7,10,13,16,19,25,28,31,34,37,40,43-tridecone;2,2,2-trifluoroacetic acid?

The IUPAC name of (1R,5S,8R,11S,14S,17S,20S,26R,29S,32S,35S,38S,41S,44R,46R)-8,14,32,38-tetrakis(3-aminopropyl)-26-benzyl-46-hydroxy-11,29,41-tris(2-methylpropyl)-5,17,35-tri(propan-2-yl)-45-oxa-3,6,9,12,15,18,24,27,30,33,36,39,42-tridecazatricyclo[42.1.1.020,24]hexatetracontane-4,7,10,13,16,19,25,28,31,34,37,40,43-tridecone;2,2,2-trifluoroacetic acid (CID 71538253) is (1R,5S,8R,11S,14S,17S,20S,26R,29S,32S,35S,38S,41S,44R,46R)-8,14,32,38-tetrakis(3-aminopropyl)-26-benzyl-46-hydroxy-11,29,41-tris(2-methylpropyl)-5,17,35-tri(propan-2-yl)-45-oxa-3,6,9,12,15,18,24,27,30,33,36,39,42-tridecazatricyclo[42.1.1.020,24]hexatetracontane-4,7,10,13,16,19,25,28,31,34,37,40,43-tridecone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (1R,5S,8R,11S,14S,17S,20S,26R,29S,32S,35S,38S,41S,44R,46R)-8,14,32,38-tetrakis(3-aminopropyl)-26-benzyl-46-hydroxy-11,29,41-tris(2-methylpropyl)-5,17,35-tri(propan-2-yl)-45-oxa-3,6,9,12,15,18,24,27,30,33,36,39,42-tridecazatricyclo[42.1.1.020,24]hexatetracontane-4,7,10,13,16,19,25,28,31,34,37,40,43-tridecone;2,2,2-trifluoroacetic acid?

The canonical SMILES for (1R,5S,8R,11S,14S,17S,20S,26R,29S,32S,35S,38S,41S,44R,46R)-8,14,32,38-tetrakis(3-aminopropyl)-26-benzyl-46-hydroxy-11,29,41-tris(2-methylpropyl)-5,17,35-tri(propan-2-yl)-45-oxa-3,6,9,12,15,18,24,27,30,33,36,39,42-tridecazatricyclo[42.1.1.020,24]hexatetracontane-4,7,10,13,16,19,25,28,31,34,37,40,43-tridecone;2,2,2-trifluoroacetic acid is CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2O[C@H](CNC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCCN)NC1=O)[C@H]2O.O=C(O)C(F)(F)F.

What is the InChIKey of (1R,5S,8R,11S,14S,17S,20S,26R,29S,32S,35S,38S,41S,44R,46R)-8,14,32,38-tetrakis(3-aminopropyl)-26-benzyl-46-hydroxy-11,29,41-tris(2-methylpropyl)-5,17,35-tri(propan-2-yl)-45-oxa-3,6,9,12,15,18,24,27,30,33,36,39,42-tridecazatricyclo[42.1.1.020,24]hexatetracontane-4,7,10,13,16,19,25,28,31,34,37,40,43-tridecone;2,2,2-trifluoroacetic acid?

The InChIKey is RLJADSCRJOVTKC-XIEJARNISA-N. The full InChI is InChI=1S/C72H123N17O15.C2HF3O2/c1-38(2)33-49-64(95)78-47(25-18-30-75)62(93)86-55(41(7)8)68(99)77-37-54-58(90)59(104-54)71(102)84-51(35-40(5)6)65(96)79-48(26-19-31-76)63(94)87-56(42(9)10)69(100)80-45(23-16-28-73)61(92)83-50(34-39(3)4)66(97)85-52(36-44-21-14-13-15-22-44)72(103)89-32-20-27-53(89)67(98)88-57(43(11)12)70(101)81-46(24-17-29-74)60(91)82-49;3-2(4,5)1(6)7/h13-15,21-22,38-43,45-59,90H,16-20,23-37,73-76H2,1-12H3,(H,77,99)(H,78,95)(H,79,96)(H,80,100)(H,81,101)(H,82,91)(H,83,92)(H,84,102)(H,85,97)(H,86,93)(H,87,94)(H,88,98);(H,6,7)/t45-,46-,47+,48-,49-,50-,51-,52+,53-,54+,55-,56-,57-,58+,59+;/m0./s1.

What are the key properties of (1R,5S,8R,11S,14S,17S,20S,26R,29S,32S,35S,38S,41S,44R,46R)-8,14,32,38-tetrakis(3-aminopropyl)-26-benzyl-46-hydroxy-11,29,41-tris(2-methylpropyl)-5,17,35-tri(propan-2-yl)-45-oxa-3,6,9,12,15,18,24,27,30,33,36,39,42-tridecazatricyclo[42.1.1.020,24]hexatetracontane-4,7,10,13,16,19,25,28,31,34,37,40,43-tridecone;2,2,2-trifluoroacetic acid?

(1R,5S,8R,11S,14S,17S,20S,26R,29S,32S,35S,38S,41S,44R,46R)-8,14,32,38-tetrakis(3-aminopropyl)-26-benzyl-46-hydroxy-11,29,41-tris(2-methylpropyl)-5,17,35-tri(propan-2-yl)-45-oxa-3,6,9,12,15,18,24,27,30,33,36,39,42-tridecazatricyclo[42.1.1.020,24]hexatetracontane-4,7,10,13,16,19,25,28,31,34,37,40,43-tridecone;2,2,2-trifluoroacetic acid has a molecular weight of 1580.90 g/mol, XLogP of -1.49, 23 rotatable bonds, 18 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S,8R,11S,14S,17S,20S,26R,29S,32S,35S,38S,41S,44R,46R)-8,14,32,38-tetrakis(3-aminopropyl)-26-benzyl-46-hydroxy-11,29,41-tris(2-methylpropyl)-5,17,35-tri(propan-2-yl)-45-oxa-3,6,9,12,15,18,24,27,30,33,36,39,42-tridecazatricyclo[42.1.1.020,24]hexatetracontane-4,7,10,13,16,19,25,28,31,34,37,40,43-tridecone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71538253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).